Itinerant magnetism and its characterization in heterogeneous systems
An early chapter considers the exact solution of a Hubbard Hamiltonian within the context of periodic boundary conditions; remaining calculations treat various heterogeneous transition-metal systems by means of a realistic tight-binding scheme, with single site, full orbital interactions treated self consistently. The latter method is shown to be consistently reliable: In each case where comparison could be made, there is agreement in the integrated properties, such as spin polarization, to within a few percent. Comparison of calculated density of states with photoemission data again shows excellent agreement. This computational method is used to calculate the properties of complex systems: The unusual shape of the Fe-Co curve on the Slater-Pauling plot is primarily caused by magnetic saturation in the Co-rich alloy and a weak electron-electron interaction in the Fe-rich alloy. The explanation of Pauling, i.e., only 2.4 magnetizable d electrons per spin, is an incomplete representation of the true reasons behind this anomalous Fe-Co curve. A Co monolayer on a Cu(lll) surface possesses a new kind of two-atom state which may be described as ''spatially modulated''. This state has a total energy only slightly above the ferromagnetic ground-state energy. A Cr monolayer on the Fe (100) surface is ferromagnetic with a spin polarization of 3.63 electrons, considerably larger than that of any other known transition-metal system.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5849432
- Report Number(s):
- LBL-19479; ON: DE85011976
- Country of Publication:
- United States
- Language:
- English
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